Metabolite N-methylpregabalin

Name
N-methylpregabalin
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
7RM9G6AN7J
CAS number
Not Available
Weight
Average: 173.256
Monoisotopic: 173.141578856
Chemical Formula
C9H19NO2
InChI Key
IASDTUBNBCYCJG-MQWKRIRWSA-N
InChI
InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7?,8-/m0/s1
IUPAC Name
(3R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
SMILES
CC(C)C(C)[C@H](CN)CC(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9700000000-7d4cc8ce00ad3a208a43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0900000000-812fbdc9f506d7bf1891
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0900000000-83f90087e13d2fc0ca02
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9100000000-3a8f8801c0eacf66d9c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08ml-9600000000-5c7545d0104838836631
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7f029cbad36238cd8014
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.18227
predicted
DeepCCS 1.0 (2019)
[M+H]+140.01001
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.02864
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.97 mg/mLALOGPS
logP-1.5ALOGPS
logP-1.1Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.84Chemaxon
pKa (Strongest Basic)10.22Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity48.23 m3·mol-1Chemaxon
Polarizability19.57 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon